#228 - Technical Sessions

ACS National Meeting
August 22-26, 2004
Philadelphia, PA

SUNDAY MORNING

Session A

Scholarly Publishing: Initiatives and Electronic Publishing
Pennsylvania Convention Center 110 A/B
Erja Kajosalo, Leah R. Solla, Organizers; Leah R. Solla, Presiding
8:30   Introductory Remarks
8:35 1 Where we've come from and where we're going
Lorrin Garson - Abstract
9:00 2 State of electronic publishing today: Tools, trends, and technology
Barry Bealer- Abstract
9:25 3 Journal of Chemical Education Digital Library
Jon L. Holmes J.W. Moore - Abstract
9:50 4 Document acquisition: Lessons learned in providing the ChemPort linking service
Stephen A. Renner - Abstract
10:15 5 Twenty-five-year trends in information seeking and reading patterns of chemists
Donald W. King Carol Tenopir - Abstract
10:40 6 Chemists on-line: Analysis of usage statistics and referral URLs of ACS electronic journals
Leah R. Solla Philip M. Davis - Abstract
11:05 7 SPARC: Model projects and strategies for changing the scholarly communication system
Julia C. Blixrud - Abstract
11:30 8 Results of survey: Academic efforts to address the scholarly communications crisis
Randall K. Ward David J. Michaelis, Robert Murdoch, Brian Roberts, Julia C. Blixrud - Abstract
11:55   Concluding Remarks

SUNDAY MORNING

Session B

Forging Leadership Pathways for Women in Science
Pennsylvania Convention Center 107B
Pamela J. Scott, Eileen Shanbrom, Helen Yun, Organizers
8:30   Introductory Remarks
8:45 9 Change as opportunity
Grace Baysinger - Abstract
9:15 10 New latitude and attitude in the information industry
Suzan Brown - Abstract
9:45 11 The degree is only the first step in reaching for the stars
Lori Kumar - Abstract
10:15 12 Allowing serendipity in your career planning
Tracy C. Williamson - Abstract
10:45 13 Chemistry: A solid foundation for alternative careers
Janice L. Fleming - Abstract
11:15   Concluding Remarks

SUNDAY AFTERNOON

Session A

Scholarly Publishing: Challenges for Peer Review in the Digital World
Pennsylvania Convention Center 110 A/B
David P Martinsen, Organizer & Presiding
1:55   Introductory Remarks
2:00 14 Can editorial peer review survive in a digital environment?
Ann C. Weller - Abstract
2:30 15 Peer review in the Open Access era
Stevan Harnad - Abstract
3:00 16 Peer review is the worst form of manuscript assessment except for all the other forms that have been tried
Wendy A Warr - Abstract
3:30 17 Scientific quality assurance by interactive peer review and public discussion
Ulrich Pöschl Kenneth S. Carslaw, Thomas Koop, Rolf Sander, William T. Sturges, Jonathan P. D. Abbatt, John T. Jayne, Douglas R. Worsnop - Abstract
4:00 18 An insider's view of peer review and publishing on the web
Carol Carr - Abstract
4:30   Panel Discussion

SUNDAY AFTERNOON

Session B

Emerging Technologies in Chemical Information
Pennsylvania Convention Center 107B
Suresh B. Singh, Organizer & Presiding
1:25   Introductory Remarks
1:30 19 Comprehensive sampling of diverse chemistry space: A key driver for primary screening libraries
Ying Zhang Jean Patterson, Libing Yu, Carmen M. Baldino - Abstract
2:00 20 Modeling a business process in drug discovery with WebSphere Business Integration Modeler to assist solutions development
Jean Wang Jay Zhao - Abstract
2:30 21 MS5 – A general interface to ADME and search results
Matthew J. Walker Richard D. Hull, Suresh B. Singh, Robert P. Sheridan, J. Christopher Culberson - Abstract
3:00 22 Dealing with the concepts of “chemical compound” vs. “chemical structure”
Robert S. Pearlman Yubin Wu, Karl M. Smith, Brian B. Masek - Abstract
3:30 23 Tapping into the InnoCentive global solver community to obtain innovative solutions for R&D
Poonam Narula Yi Shi, Peter Lohse, Eugene Ivanov, Jill Panetta - Abstract
4:00 24 Screening molecules for their drug-like index
Amiram Goldblum Anwar Rayan, Andrea Scaiewicz, Inbal Geva-Dotan, Dinorah Barasch - Abstract
4:30 25 A self-organizing algorithm for generating biologically active conformations
Sergei Izrailev Huafeng Xu, Dimitris K. Agrafiotis - Abstract

MONDAY MORNING

Scholarly Publishing: Perspectives on Open Access
Pennsylvania Convention Center 110 A/B
Bill Town, Andrea Twiss-Brooks, Organizers; Andrea Twiss-Brooks, Presiding
8:30   Introductory Remarks
8:35 26 Open Access publishing: An overview
Bill Town - Abstract
9:00 27 Open Access publishing: The promise and the reality for libraries
Michael Leach - Abstract
9:30 28 How Open Access will affect the small society publisher
Sarah Cooney - Abstract
10:00   Intermission
10:15 29 Open Access and scholarly publishing
Peter S Gregory Robert Parker - Abstract
10:30 30 Open Access: Early stages of clinical trials
Robert D. Bovenschulte - Abstract
10:45 31 Elsevier: A commercial publisher's perspectives on Open Access
Karen Hunter - Abstract
10:00   Lunchbox Forum: Current issues in open access and peer review in scientific publishing

MONDAY AFTERNOON

Section A

Graduate Education in Chemical Informatics: Needs and Opportunities
Pennsylvania Convention Center 106 A/B
Gary D. Wiggins, Organizer
1:15 37 Cheminformatics' role in the pharmaceutical industry
Randal Chen - Abstract
1:45 38 Masters level training in chem(o)informatics in the UK
Peter Willett, Helen Cooke - Abstract
2:15 39 Chemical informatics and bioinformatics programs at Indiana University
Gary D. Wiggins - Abstract

MONDAY AFTERNOON

Section B

Integration of Analytical and Experimental Data into Enterprise-Wide Systems
Pennsylvania Convention Center 106 A/B
Laurel A. Harmon, Organizer
3:00 40 Advances in enterprise-wide management of spectral data
Marie Scandone Gregory M. Banik, Deborah Kernan, Victoria Rafalovsky - Abstract
3:30 41 AQUIRE: ArQule's united repository and information exchange system
Rojnuckarin Atipat Sergio H. Rotstein - Abstract

MONDAY EVENING

Sci-Mix Poster Session
Pennsylvania Convention Center Exhibit Hall c,
Osman F. Güner, Organizer
51 Separation and determination of urea and methyl carbamate by reversed phase high performance liquid chromatography
Fulin Mao, Tinghua` Wu, Ya Liu, Zhuoqun Zheng, Qineng Zhang, Fei Chen - Abstract
21 MS5 – A general interface to ADME and search results
Matthew J. Walker Richard D. Hull, Suresh B. Singh, Robert P. Sheridan, J. Christopher Culberson - Abstract
42 Molecular docking using ArgusLab: An efficient shape-based search algorithm and an enhanced XScore scoring function
Mark A. Thompson - Abstract
43 Write new books or buy/translate famous books in developing countries?
Stefan Perisanu - Abstract
44 Development of protein moment descriptors and pH-dependent descriptors for prediction of protein affinity in hydrophobic interaction chromatography systems
Qiong Luo Asif Ladiwala, Dechuan Zhuang, N Sukumar, Curt M Breneman, Steve M. Cramer - Abstract
45 Building classification models for DMSO solubility: Comparison of five methods
Jing Lu Gregory A. Bakken - Abstract
46 Docking studies on hERG model
Anna Maria Capelli Aldo Feriani, Frank E Blaney, Diego Dal Ben, Giovanna Tedesco, Alfonso Pozzan - Abstract
47 LCOLI: Efficient generation of diverse combinatorial libraries
Rong Chen, Alan Long - Abstract
48 Science literacy and information literacy in a middle school
Jennifer E. Lewis Troy D. Sadler, Teresa Eckart, Katherine M. Whitley - Abstract
8 Results of survey: Academic efforts to address the scholarly communications crisis
Randall K. Ward David J. Michaelis, Robert Murdoch, Brian Roberts, Julia C. Blixrud - Abstract
50 Dock odysseys. II. The evaluation of AutoDock program and its comparison with other docking programs
Zengjian Hu Shaomeng Wang, William M. Southerland - Abstract
92 Reducing CYP-2 liabilities using pharmacophore hypotheses derived from protein structures and inhibitors
Litai Zhang Akbar Nayeem - Abstract
68 Developing the better mousetrap: Creating chemistry course and subject guides in a content management system
Teri M. Vogel - Abstract
69 Experiments in teaching information skills to chemical and engineering students
Erja Kajosalo - Abstract
70 Printed Beilstein Handbook: An enduring resource in organic chemistry
Philip Barnett - Abstract
71 Printed Beilstein Handbook: An enduring resource in organic chemistry
Andrea Twiss-Brooks - Abstract
76 Automating and improving virtual screening of large compound databases
Niu Huang John Irwin, Chakrapani Kalyanaraman, Brian Shoichet, Matthew P Jacobson - Abstract
79 Improving the workflow and accuracy of in silico ADME/Tox prediction
Gregory M. Banik Michelle D'Souza - Abstract
84 From gene to lead: In silico warfare on the West Nile virus
Luke S. Fisher Dana Haley-Vicente, Anne Marie Quinn - Abstract
87 SARtree: A new method for analyzing and visualizing the results from virtual and experimental screening of large complex chemical libraries
Donovan N. Chin Anuj Patel, R. Aldrin Denny, Juswinder Singh - Abstract
49 Dock odysseys. I. The creation of 3-D searchable small molecule databases with consideration of molecular chirality
Zengjian Hu, William M. Southerland - Abstract

TUESDAY MORNING

Herman Skolnik Award Symposium
Pennsylvania Convention Center 110 A/B
A Peter Johnson, Organizer
8:15 Introductory Remarks
8:30 52 From synthesis planning to combinatorial chemistry: Applications of the LHASA suite
Alan Long Rong Chen, Craig A. Marby, Alexander P. Sukharevsky, Keith Ohm - Abstract
9:00 53 Models for computer reasoning under uncertainty
Philip N. Judson - Abstract
9:30 54 Electronic documents in chemistry, from ChemDraw 1.0 to present
Stewart D. Rubenstein - Abstract
10:00 Intermission
10:15 55 A novel method for optimizing subgraph isomorphism algorithms such that 2-D stereochemical descriptors are efficiently processed in a molecule or reaction retrieval system
Anthony P Cook A Peter Johnson, Daniel G Thomas - Abstract
10:45 56 Strategies and challenges in predictive toxicology
Glenn J. Myatt Paul E. Blower, Kevin P. Cross, Wayne P. Johnson, Chihae Yang - Abstract
11:15 57 Virtual screening and similarity searching using binary kernel discrimination
Peter Willett - Abstract
11:45 Intermission

TUESDAY AFTERNOON

Posters on Chemical Information Instruction
Pennsylvania Convention Center 106 A/B
Erja Kajosalo, Organizer
1:30 71 Publishing in the Chemical Information Instructor feature of the Journal of Chemical Education
Andrea Twiss-Brooks - Abstract
70 Printed Beilstein Handbook: An enduring resource in organic chemistry
Philip Barnett - Abstract
69 Experiments in teaching information skills to chemical and engineering students
Erja Kajosalo - Abstract
68 Developing the better mousetrap: Creating chemistry course and subject guides in a content management system
Teri M. Vogel - Abstract
67 Balancing theory and practice in chemical information instruction
Charles F. Huber - Abstract
66 Using poster sessions in a chemical information course
F. Bartow Culp - Abstract
65 Team Green: An integrated approach to teaching analytical chemistry and chemical literacy
Mary Ellen Teasdale Anita I. Zvaigzne - Abstract
64 Library and database assignments for undergraduate chemistry majors
Ann D. Bolek - Abstract
63 Information literacy for the physical scientist
Leah R. Solla - Abstract
62 Chemical information instruction in an industrial environment
Catherine Lyons Misner - Abstract

WEDNESDAY MORNING

Advances in Virtual High-Throughput Screening
Pennsylvania Convention Center 110 A/B
Osman F. Güner, Organizer; Marguerita Lim Wilby, Presiding
8:20   Introductory Remarks
8:30 72 Kinases, homology modeling, and high throughput docking
David J. Diller - Abstract
9:00 73 Virtual screening for kinase inhibitors
Paul D. Lyne - Abstract
9:30 74 EA-Inventor: Using vHTS scoring functions for de novo design
Robert S. Pearlman Karl M. Smith - Abstract
10:00 75 High-throughput molecular docking for lead discovery
Diane Joseph-McCarthy Juan C. Alvarez - Abstract
10:30 76 Automating and improving virtual screening of large compound databases
Niu Huang John Irwin, Chakrapani Kalyanaraman, Brian Shoichet, Matthew P Jacobson - Abstract
11:00 77 Navigating high-throughput docking results
Keana Scott Noel Southall, Trung Nguyen, Dr Ajay - Abstract

THURSDAY MORNING

Advances in Virtual High-Throughput Screening
Pennsylvania Convention Center 110 A/B
Osman F. Güner, Organizer; Marguerita Lim Wilby, Presiding
8:30 85 Automation and deployment of virtual screening to the discovery organization
Robert D Brown Andrei Caracoti, Rahim Lila - Abstract
9:00 86 Ultra-high throughput vHTS with neural networks
Victor S. Lobanov - Abstract
9:30 87 SARtree: A new method for analyzing and visualizing the results from virtual and experimental screening of large complex chemical libraries
Donovan N. Chin Anuj Patel, R. Aldrin Denny, Juswinder Singh - Abstract
10:00 88 Searching the impossible: Feature trees in fragment space
Marcus Gastreich Sally Ann Hindle, Christian Lemmen - Abstract
10:30 89 Fast and accurate coarse-grained estimate of small molecule binding free energies
JP Wery Jun Shimada, Alexey V. Ishchenko, Kam Jim, David J. Lawson, Peter R. Lindblom, Guosheng Wu - Abstract
11:00 90 Building predictive models from high-throughput screening data
Paul E. Blower Kevin P. Cross, Glenn J. Myatt, Chihae Yang - Abstract
11:30 Lunch Break

THURSDAY AFTERNOON

General Papers
Pennsylvania Convention Center 110 A/B
Osman F. Güner, Organizer
2:30 94 Compound optimization tools: Designed by the scientists for the scientists
Uwe Geissler Manish Sud - Abstract
3:00 95 HierS: Hierarchical scaffold clustering
Steven J. Wilkens Jeff J. Janes, Andrew I. Su - Abstract
3:30 96 Data handling in the NIST Chemistry WebBook
Peter J. Linstrom - Abstract
4:00 97 TraX: An integrated system for drug discovery workflow scheduling and tracking
Daniel A Gschwend Rebecca J. Carazza, Sergio H. Rotstein - Abstract
4:30 98 MapMaker: An integrated compound library design tool
Daming Li Sergio H. Rotstein - Abstract

 

 

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